3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane

C9H13NO4 — CID 143826264

IUPAC3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane
SMILESCC.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C2H6/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-2/h1-2H,3-4H2,(H,11,12);1-2H3
InChIKeyWSBHUMSQAKOZKZ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.41
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane

3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane (PubChem CID 143826264) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane
PubChem CID143826264
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane
SMILESCC.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C2H6/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-2/h1-2H,3-4H2,(H,11,12);1-2H3
InChIKeyWSBHUMSQAKOZKZ-UHFFFAOYSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane (CID 143826264) is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane is CC.O=C(O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane?
The InChIKey is WSBHUMSQAKOZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C2H6/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-2/h1-2H,3-4H2,(H,11,12);1-2H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane?
3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane has a molecular weight of 199.21 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane is sourced from PubChem (CID 143826264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).